1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride

C31H36ClNO4S — CID 139728773

IUPAC1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride
SMILESCOc1cc(OC(C)C)c(-c2cc3ccccc3s2)cc1Oc1ccc(OCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C31H35NO4S.ClH/c1-22(2)35-27-21-28(33-3)29(20-26(27)31-19-23-9-5-6-10-30(23)37-31)36-25-13-11-24(12-14-25)34-18-17-32-15-7-4-8-16-32;/h5-6,9-14,19-22H,4,7-8,15-18H2,1-3H3;1H
InChIKeyJHSWNNCIKZYYKA-UHFFFAOYSA-N
MW554.15 g/mol
LogP8.44
Rot. Bonds10

About 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride

1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride (PubChem CID 139728773) has the molecular formula C31H36ClNO4S and a molecular weight of 554.15 g/mol. Its IUPAC name is 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride.

Molecular Properties

Compound Name1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride
PubChem CID139728773
Molecular FormulaC31H36ClNO4S
Molecular Weight554.15 g/mol
Exact Mass553.21
IUPAC Name1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride
SMILESCOc1cc(OC(C)C)c(-c2cc3ccccc3s2)cc1Oc1ccc(OCCN2CCCCC2)cc1.Cl
InChIInChI=1S/C31H35NO4S.ClH/c1-22(2)35-27-21-28(33-3)29(20-26(27)31-19-23-9-5-6-10-30(23)37-31)36-25-13-11-24(12-14-25)34-18-17-32-15-7-4-8-16-32;/h5-6,9-14,19-22H,4,7-8,15-18H2,1-3H3;1H
InChIKeyJHSWNNCIKZYYKA-UHFFFAOYSA-N
XLogP8.44
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.15
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride with MolForge

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Related Compounds

1-[2-[4-[3-(1-benzothiophen-2-yl)-4-methoxyphenoxy]phenoxy]ethyl]piperidine
CID 139728772
1-[2-[4-[5-(1-benzothiophen-2-yl)-2,4-bis(phenylmethoxy)phenoxy]phenoxy]ethyl]piperidine;hydrochloride
CID 142680056
1-[2-[4-[2-(4-methoxyphenyl)-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine
CID 70102098
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
tri(propan-2-yl)-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-6-yl]oxy]silane
CID 57258756
1-[2-[4-[(6-methoxy-2-phenyl-1-benzothiophen-3-yl)oxy]phenoxy]ethyl]piperidine
CID 15429025
1-[2-[4-[phenyl-[phenyl-[4-(2-piperidin-1-ylethoxy)phenoxy]methoxy]methoxy]phenoxy]ethyl]piperidine
CID 21253259
1-[2-(2-methoxyphenoxy)ethyl]piperidine
CID 867242
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-7-ol
CID 21182904
1-[2-[4-[(2-methoxyphenyl)-thiophen-2-ylmethyl]phenoxy]ethyl]azepane
CID 71503020
4-[5-(1-benzothiophen-2-yl)-2-(2-pyrrolidin-1-ylethoxy)phenoxy]butanoic acid
CID 91212425

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride?
The IUPAC name of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride (CID 139728773) is 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride.
What is the SMILES notation for 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride?
The canonical SMILES for 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride is COc1cc(OC(C)C)c(-c2cc3ccccc3s2)cc1Oc1ccc(OCCN2CCCCC2)cc1.Cl.
What is the InChIKey of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride?
The InChIKey is JHSWNNCIKZYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4S.ClH/c1-22(2)35-27-21-28(33-3)29(20-26(27)31-19-23-9-5-6-10-30(23)37-31)36-25-13-11-24(12-14-25)34-18-17-32-15-7-4-8-16-32;/h5-6,9-14,19-22H,4,7-8,15-18H2,1-3H3;1H.
What are the key properties of 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride?
1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride has a molecular weight of 554.15 g/mol, XLogP of 8.44, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-(1-benzothiophen-2-yl)-2-methoxy-4-propan-2-yloxyphenoxy]phenoxy]ethyl]piperidine;hydrochloride is sourced from PubChem (CID 139728773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).